{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.955762 0.265488 ] [ 0.25 0.099588 0.133007 ] [ 0.75 0.455762 0.234512 ] [ 0.75 0.900412 0.866993 ] [ 0.25 0.544238 0.765488 ] [ 0.25 0.044238 0.734512 ] [ 0.25 0.599588 0.366993 ] [ 0.75 0.400412 0.633007 ] [ 0.25 0.715008 0.565943 ] [ 0.75 0.784992 0.065943 ] [ 0.25 0.215008 0.934057 ] [ 0 0.5 0 ] [ 0.75 0.284992 0.434057 ] [ 0.5 0 0.5 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.25 0.823415 0.941529 ] [ 0.25 0.682192 0.147739 ] [ 0.75 0.817808 0.647739 ] [ 0.75 0.176585 0.058471 ] [ 0.75 0.317808 0.852261 ] [ 0.25 0.182192 0.352261 ] [ 0.75 0.676585 0.441529 ] [ 0.25 0.323415 0.558471 ] [ 0.75 0.457932 0.922707 ] [ 0.009876 0.300863 0.361717 ] [ 0.49547 0.732398 0.976016 ] [ 0.00453 0.732398 0.976016 ] [ 0.75 0.414429 0.772873 ] [ 0.25 0.008029 0.975138 ] [ 0.99547 0.767602 0.476016 ] [ 0.25 0.441824 0.933988 ] [ 0.25 0.941824 0.566012 ] [ 0.25 0.542068 0.077293 ] [ 0.25 0.817969 0.849247 ] [ 0.509876 0.699137 0.638283 ] [ 0.25 0.085571 0.272873 ] [ 0.00453 0.232398 0.523984 ] [ 0.25 0.042068 0.422707 ] [ 0.490124 0.300863 0.361717 ] [ 0.75 0.957932 0.577293 ] [ 0.75 0.058176 0.433988 ] [ 0.990124 0.699137 0.638283 ] [ 0.99547 0.267602 0.023984 ] [ 0.75 0.682031 0.349247 ] [ 0.75 0.491971 0.475138 ] [ 0.490124 0.800863 0.138283 ] [ 0.25 0.585571 0.227127 ] [ 0.50453 0.767602 0.476016 ] [ 0.75 0.914429 0.727127 ] [ 0.49547 0.232398 0.523984 ] [ 0.50453 0.267602 0.023984 ] [ 0.25 0.508029 0.524862 ] [ 0.509876 0.199137 0.861717 ] [ 0.25 0.317969 0.650753 ] [ 0.75 0.558176 0.066012 ] [ 0.009876 0.800863 0.138283 ] [ 0.75 0.991971 0.024862 ] [ 0.75 0.182031 0.150753 ] [ 0.990124 0.199137 0.861717 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "As" "As" "As" "As" "As" "As" "As" "As" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.84330649 "source-unit" "angstrom" } "b" { "source-value" 8.67223733 "source-unit" "angstrom" } "c" { "source-value" 18.26067132 "source-unit" "angstrom" } }